MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01667230

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1

InChI:

InChI=1/C26H25NO4/c1-27(2)26(29)19-31-24-15-11-22(12-16-24)25(28)17-10-20-8-13-23(14-9-20)30-18-21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.899 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -5.89875	SlogP: 4.8951	Reactive groups: 1

Topological Properties
Globularity: 0.0143207	Sterimol/B1: 2.91302	Sterimol/B2: 3.6172	Sterimol/B3: 3.6185
Sterimol/B4: 9.45089	Sterimol/L: 23.4504

Surface and Volume Properties
Accessible surface: 763.244	Positive charged surface: 466.247	Negative charged surface: 296.997	Volume: 415.5
Hydrophobic surface: 674.394	Hydrophilic surface: 88.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.